CID 135434609

2-(3-{2-[(carboxymethyl)cyclopentyl]acetylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H19N3O7S
SMILES
C1CCC(C1)(CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)CC(=O)O
InChI
InChI=1S/C18H19N3O7S/c22-10(7-18(8-11(23)24)4-1-2-5-18)19-9-3-6-29-14(9)15-20-12(17(27)28)13(25)16(26)21-15/h3,6,25H,1-2,4-5,7-8H2,(H,19,22)(H,23,24)(H,27,28)(H,20,21,26)
InChIKey
QIMUUCHBXLZQKG-UHFFFAOYSA-N
Compound name
2-[3-[[2-[1-(carboxymethyl)cyclopentyl]acetyl]amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.09436 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.10164 192.1
[M+Na]+ 444.08358 196.4
[M-H]- 420.08708 194.9
[M+NH4]+ 439.12818 201.8
[M+K]+ 460.05752 192.7
[M+H-H2O]+ 404.09162 186.4
[M+HCOO]- 466.09256 201.8
[M+CH3COO]- 480.10821 214.6
[M+Na-2H]- 442.06903 188.0
[M]+ 421.09381 192.0
[M]- 421.09491 192.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.